5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C38H32ClNO3P2 — CID 2778030

About 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 2778030) has the molecular formula C38H32ClNO3P2 and a molecular weight of 648.08 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
• PubChem CID: 2778030
• Molecular Formula: C38H32ClNO3P2
• Molecular Weight: 648.08 g/mol
• Exact Mass: 647.15
• IUPAC Name: 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
• SMILES: O=P(c1ccccc1)(c1ccccc1)C1C2CC(C3C(c4ccccc4Cl)=NOC23)C1P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32ClNO3P2/c39-33-24-14-13-23-30(33)35-34-31-25-32(36(34)43-40-35)38(45(42,28-19-9-3-10-20-28)29-21-11-4-12-22-29)37(31)44(41,26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-24,31-32,34,36-38H,25H2
• InChIKey: YMVIZMMZCSLVDC-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.08
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?

The IUPAC name of 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 2778030) is 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

What is the SMILES notation for 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?

The canonical SMILES for 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is O=P(c1ccccc1)(c1ccccc1)C1C2CC(C3C(c4ccccc4Cl)=NOC23)C1P(=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?

The InChIKey is YMVIZMMZCSLVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClNO3P2/c39-33-24-14-13-23-30(33)35-34-31-25-32(36(34)43-40-35)38(45(42,28-19-9-3-10-20-28)29-21-11-4-12-22-29)37(31)44(41,26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-24,31-32,34,36-38H,25H2.

What are the key properties of 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?

5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 648.08 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 2778030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).